WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H7N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-287.601760486 Hartree
Dipole Moment	1.7150 Debye
Server	batch (203350)
CPU time	80.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.134706
2	C	-0.138862
3	C	-0.134706
4	C	-0.172558
5	C	0.307308
6	C	-0.172558
7	H	0.114068
8	N	-0.786512
9	H	0.317988
10	H	0.317988
11	H	0.114068
12	H	0.124204
13	H	0.120075
14	H	0.124204

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.33776 Hartree
2	-	2	-10.22230 Hartree
3	-	2	-10.18137 Hartree
4	-	2	-10.18135 Hartree
5	-	2	-10.17675 Hartree
6	-	2	-10.17675 Hartree
7	-	2	-10.17177 Hartree
8	-	2	-0.91313 Hartree
9	-	2	-0.82659 Hartree
10	-	2	-0.73492 Hartree
11	-	2	-0.71672 Hartree
12	-	2	-0.60354 Hartree
13	-	2	-0.58963 Hartree
14	-	2	-0.51614 Hartree
15	-	2	-0.50204 Hartree
16	-	2	-0.47128 Hartree
17	-	2	-0.42449 Hartree
18	-	2	-0.41813 Hartree
19	-	2	-0.41005 Hartree
20	-	2	-0.37326 Hartree
21	-	2	-0.34965 Hartree
22	-	2	-0.33353 Hartree
23	-	2	-0.30190 Hartree
24	-	2	-0.24057 Hartree
25	-	2	-0.19807 Hartree
26	-	0	0.00925 Hartree
27	-	0	0.02386 Hartree
28	-	0	0.08200 Hartree
29	-	0	0.10331 Hartree
30	-	0	0.12423 Hartree
31	-	0	0.16373 Hartree
32	-	0	0.16633 Hartree
33	-	0	0.17654 Hartree
34	-	0	0.19526 Hartree
35	-	0	0.19572 Hartree
36	-	0	0.26618 Hartree
37	-	0	0.31296 Hartree
38	-	0	0.32620 Hartree
39	-	0	0.35004 Hartree
40	-	0	0.35665 Hartree
41	-	0	0.47707 Hartree
42	-	0	0.53285 Hartree
43	-	0	0.54213 Hartree
44	-	0	0.55850 Hartree
45	-	0	0.57164 Hartree
46	-	0	0.59711 Hartree
47	-	0	0.60597 Hartree
48	-	0	0.60817 Hartree
49	-	0	0.60833 Hartree
50	-	0	0.62232 Hartree
51	-	0	0.62755 Hartree
52	-	0	0.63844 Hartree
53	-	0	0.67143 Hartree
54	-	0	0.68026 Hartree
55	-	0	0.71047 Hartree
56	-	0	0.76579 Hartree
57	-	0	0.80294 Hartree
58	-	0	0.84271 Hartree
59	-	0	0.84286 Hartree
60	-	0	0.85813 Hartree
61	-	0	0.86746 Hartree
62	-	0	0.89014 Hartree
63	-	0	0.90571 Hartree
64	-	0	0.93230 Hartree
65	-	0	0.94922 Hartree
66	-	0	0.97957 Hartree
67	-	0	0.98742 Hartree
68	-	0	1.03000 Hartree
69	-	0	1.04517 Hartree
70	-	0	1.11450 Hartree
71	-	0	1.13523 Hartree
72	-	0	1.18674 Hartree
73	-	0	1.20451 Hartree
74	-	0	1.27167 Hartree
75	-	0	1.32622 Hartree
76	-	0	1.38841 Hartree
77	-	0	1.45038 Hartree
78	-	0	1.45244 Hartree
79	-	0	1.49154 Hartree
80	-	0	1.50251 Hartree
81	-	0	1.52484 Hartree
82	-	0	1.54238 Hartree
83	-	0	1.76487 Hartree
84	-	0	1.78943 Hartree
85	-	0	1.84443 Hartree
86	-	0	1.89010 Hartree
87	-	0	1.89196 Hartree
88	-	0	1.94599 Hartree
89	-	0	1.96440 Hartree
90	-	0	1.98364 Hartree
91	-	0	2.06617 Hartree
92	-	0	2.09605 Hartree
93	-	0	2.09666 Hartree
94	-	0	2.14907 Hartree
95	-	0	2.18762 Hartree
96	-	0	2.19732 Hartree
97	-	0	2.25802 Hartree
98	-	0	2.28360 Hartree
99	-	0	2.32234 Hartree
100	-	0	2.44886 Hartree
101	-	0	2.46403 Hartree
102	-	0	2.48852 Hartree
103	-	0	2.58311 Hartree
104	-	0	2.59246 Hartree
105	-	0	2.67597 Hartree
106	-	0	2.72841 Hartree
107	-	0	2.74131 Hartree
108	-	0	2.74240 Hartree
109	-	0	2.82786 Hartree
110	-	0	2.88708 Hartree
111	-	0	3.08667 Hartree
112	-	0	3.42052 Hartree
113	-	0	3.83612 Hartree
114	-	0	4.09411 Hartree
115	-	0	4.12516 Hartree
116	-	0	4.13772 Hartree
117	-	0	4.33771 Hartree
118	-	0	4.36893 Hartree
119	-	0	4.69948 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.21882
2	C	-0.27567
3	C	-0.21882
4	C	-0.28615
5	C	0.16973
6	C	-0.28615
7	H	0.22928
8	N	-0.83969
9	H	0.39548
10	H	0.39548
11	H	0.22928
12	H	0.23552
13	H	0.23502
14	H	0.23552

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996379	-10.181306114 Hartree
2	C1 Val(2s)	0.964274506	-0.078140772 Hartree
3	C1 Ryd(3s)	0.000479307	1.340358634 Hartree
4	C1 Ryd(4s)	0.000048937	3.945600760 Hartree
5	C1 Val(2p)	0.987284638	-0.088311488 Hartree
6	C1 Ryd(3p)	0.000525297	0.633641601 Hartree
7	C1 Val(2p)	1.089235692	0.008566707 Hartree
8	C1 Ryd(3p)	0.004249277	0.807576406 Hartree
9	C1 Val(2p)	1.164172234	-0.017559585 Hartree
10	C1 Ryd(3p)	0.004984293	1.042888453 Hartree
11	C1 Ryd(3d)	0.000609483	1.926106080 Hartree
12	C1 Ryd(3d)	0.000388456	1.844739098 Hartree
13	C1 Ryd(3d)	0.000967822	2.375698642 Hartree
14	C1 Ryd(3d)	0.000680760	2.339326619 Hartree
15	C1 Ryd(3d)	0.000918687	2.307849414 Hartree
16	C2 Cor(1s)	1.999996361	-10.171756134 Hartree
17	C2 Val(2s)	0.963400158	-0.074636865 Hartree
18	C2 Ryd(3s)	0.000426761	1.350734691 Hartree
19	C2 Ryd(4s)	0.000043262	3.947817659 Hartree
20	C2 Val(2p)	1.049422609	-0.086784972 Hartree
21	C2 Ryd(3p)	0.001098324	0.637858357 Hartree
22	C2 Val(2p)	1.193726998	-0.024058214 Hartree
23	C2 Ryd(3p)	0.004759575	1.139449875 Hartree
24	C2 Val(2p)	1.055312718	0.020513056 Hartree
25	C2 Ryd(3p)	0.004108144	0.704172759 Hartree
26	C2 Ryd(3d)	0.000336834	1.818447740 Hartree
27	C2 Ryd(3d)	0.000486593	1.961535955 Hartree
28	C2 Ryd(3d)	0.000792275	2.404842855 Hartree
29	C2 Ryd(3d)	0.000979699	2.202551546 Hartree
30	C2 Ryd(3d)	0.000775445	2.423439785 Hartree
31	C3 Cor(1s)	1.999996379	-10.181306114 Hartree
32	C3 Val(2s)	0.964274506	-0.078140772 Hartree
33	C3 Ryd(3s)	0.000479307	1.340358634 Hartree
34	C3 Ryd(4s)	0.000048937	3.945600760 Hartree
35	C3 Val(2p)	0.987284638	-0.088311488 Hartree
36	C3 Ryd(3p)	0.000525297	0.633641601 Hartree
37	C3 Val(2p)	1.089235692	0.008566707 Hartree
38	C3 Ryd(3p)	0.004249277	0.807576406 Hartree
39	C3 Val(2p)	1.164172234	-0.017559585 Hartree
40	C3 Ryd(3p)	0.004984293	1.042888453 Hartree
41	C3 Ryd(3d)	0.000609483	1.926106080 Hartree
42	C3 Ryd(3d)	0.000388456	1.844739098 Hartree
43	C3 Ryd(3d)	0.000967822	2.375698642 Hartree
44	C3 Ryd(3d)	0.000680760	2.339326619 Hartree
45	C3 Ryd(3d)	0.000918687	2.307849414 Hartree
46	C4 Cor(1s)	1.999996419	-10.176739353 Hartree
47	C4 Val(2s)	0.957242143	-0.077213203 Hartree
48	C4 Ryd(3s)	0.000502540	1.262539957 Hartree
49	C4 Ryd(4s)	0.000060385	4.042308237 Hartree
50	C4 Val(2p)	1.070641887	-0.094357110 Hartree
51	C4 Ryd(3p)	0.000788267	0.638432927 Hartree
52	C4 Val(2p)	1.100466400	-0.000553593 Hartree
53	C4 Ryd(3p)	0.003818819	0.843804511 Hartree
54	C4 Val(2p)	1.145214347	-0.020161847 Hartree
55	C4 Ryd(3p)	0.004087568	1.036938742 Hartree
56	C4 Ryd(3d)	0.000448720	1.920035656 Hartree
57	C4 Ryd(3d)	0.000367969	1.851867449 Hartree
58	C4 Ryd(3d)	0.001028422	2.374442054 Hartree
59	C4 Ryd(3d)	0.000668621	2.355165231 Hartree
60	C4 Ryd(3d)	0.000820109	2.317910754 Hartree
61	C5 Cor(1s)	1.999996653	-10.222271136 Hartree
62	C5 Val(2s)	0.850224031	-0.051657757 Hartree
63	C5 Ryd(3s)	0.000953874	1.025120962 Hartree
64	C5 Ryd(4s)	0.000104636	4.171525404 Hartree
65	C5 Val(2p)	0.969532300	-0.091518002 Hartree
66	C5 Ryd(3p)	0.000975243	0.675903276 Hartree
67	C5 Val(2p)	0.900316361	0.018082420 Hartree
68	C5 Ryd(3p)	0.005229310	1.019786109 Hartree
69	C5 Val(2p)	1.094123746	-0.000576531 Hartree
70	C5 Ryd(3p)	0.003953634	0.935823204 Hartree
71	C5 Ryd(3d)	0.001634605	1.963898477 Hartree
72	C5 Ryd(3d)	0.000618785	1.937507521 Hartree
73	C5 Ryd(3d)	0.000927541	2.481315692 Hartree
74	C5 Ryd(3d)	0.000817213	2.342505725 Hartree
75	C5 Ryd(3d)	0.000866614	2.419025152 Hartree
76	C6 Cor(1s)	1.999996419	-10.176739353 Hartree
77	C6 Val(2s)	0.957242143	-0.077213203 Hartree
78	C6 Ryd(3s)	0.000502540	1.262539957 Hartree
79	C6 Ryd(4s)	0.000060385	4.042308237 Hartree
80	C6 Val(2p)	1.070641887	-0.094357110 Hartree
81	C6 Ryd(3p)	0.000788267	0.638432927 Hartree
82	C6 Val(2p)	1.100466400	-0.000553593 Hartree
83	C6 Ryd(3p)	0.003818819	0.843804511 Hartree
84	C6 Val(2p)	1.145214347	-0.020161847 Hartree
85	C6 Ryd(3p)	0.004087568	1.036938742 Hartree
86	C6 Ryd(3d)	0.000448720	1.920035656 Hartree
87	C6 Ryd(3d)	0.000367969	1.851867449 Hartree
88	C6 Ryd(3d)	0.001028422	2.374442054 Hartree
89	C6 Ryd(3d)	0.000668621	2.355165231 Hartree
90	C6 Ryd(3d)	0.000820109	2.317910754 Hartree
91	H7 Val(1s)	0.769668787	0.103654110 Hartree
92	H7 Ryd(2s)	0.001053599	0.593082030 Hartree
93	N8 Cor(1s)	1.999999087	-14.337721423 Hartree
94	N8 Val(2s)	1.363609259	-0.443253144 Hartree
95	N8 Ryd(3s)	0.000119573	1.742884952 Hartree
96	N8 Ryd(4s)	0.000017348	3.546252118 Hartree
97	N8 Val(2p)	1.762270252	-0.232558726 Hartree
98	N8 Ryd(3p)	0.003373849	0.776187667 Hartree
99	N8 Val(2p)	1.309546953	-0.177174845 Hartree
100	N8 Ryd(3p)	0.002228312	0.797279689 Hartree
101	N8 Val(2p)	1.390506978	-0.197812369 Hartree
102	N8 Ryd(3p)	0.001810352	1.048463385 Hartree
103	N8 Ryd(3d)	0.001252151	1.911348096 Hartree
104	N8 Ryd(3d)	0.001925759	2.060581734 Hartree
105	N8 Ryd(3d)	0.000489863	2.176773893 Hartree
106	N8 Ryd(3d)	0.001539586	2.227344394 Hartree
107	N8 Ryd(3d)	0.000999412	2.086969785 Hartree
108	H9 Val(1s)	0.603152782	0.143341339 Hartree
109	H9 Ryd(2s)	0.001370009	0.611337266 Hartree
110	H10 Val(1s)	0.603152782	0.143341339 Hartree
111	H10 Ryd(2s)	0.001370009	0.611337266 Hartree
112	H11 Val(1s)	0.769668787	0.103654110 Hartree
113	H11 Ryd(2s)	0.001053599	0.593082030 Hartree
114	H12 Val(1s)	0.763629558	0.115547421 Hartree
115	H12 Ryd(2s)	0.000851602	0.586643435 Hartree
116	H13 Val(1s)	0.764196893	0.119864096 Hartree
117	H13 Ryd(2s)	0.000784624	0.587553366 Hartree
118	H14 Val(1s)	0.763629558	0.115547421 Hartree
119	H14 Ryd(2s)	0.000851602	0.586643435 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996379	-10.181306114 Hartree
2	CR(1)C2 s(100.00%)	1.999996361	-10.171756134 Hartree
3	CR(1)C3 s(100.00%)	1.999996379	-10.181306114 Hartree
4	CR(1)C4 s(100.00%)	1.999996419	-10.176739353 Hartree
5	CR(1)C5 s(100.00%)	1.999996653	-10.222271136 Hartree
6	CR(1)C6 s(100.00%)	1.999996419	-10.176739353 Hartree
7	CR(1)N8 s(100.00%)	1.999999087	-14.337721423 Hartree
8	LP(1)N8 s(13.15%)p6.60(86.78%)d0.01(0.07%)	1.854932312	-0.271681438 Hartree
9	BD(1)C1(C2) 1s(35.73%)p1.80(64.21%)d0.00(0.06%)	1.002231141	0.013727989 Hartree
10	BD(1)C2(C1) 2s(35.20%)p1.84(64.73%)d0.00(0.06%)	0.993074545	0.018936592 Hartree
11	BD(1)C1(C6) 1s(35.48%)p1.82(64.46%)d0.00(0.06%)	0.989271622	0.018017069 Hartree
12	BD(1)C6(C1) 6s(36.33%)p1.75(63.61%)d0.00(0.06%)	1.002426924	0.013674798 Hartree
13	BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.987624257	-0.088784938 Hartree
14	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.071094331	-0.094686605 Hartree
15	BD(1)C1(H14) 1s(28.73%)p2.48(71.20%)d0.00(0.08%)	1.231069981	-0.100706283 Hartree
16	BD(1)H14(C1) 14s(100.00%)	0.763628130	0.116288333 Hartree
17	BD(1)C2(C3) 2s(35.20%)p1.84(64.73%)d0.00(0.06%)	0.993074770	0.018936690 Hartree
18	BD(1)C3(C2) 3s(35.73%)p1.80(64.21%)d0.00(0.06%)	1.002231128	0.013728045 Hartree
19	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.050022274	-0.087794170 Hartree
20	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.987622802	-0.088780757 Hartree
21	BD(1)C2(H13) 2s(29.52%)p2.38(70.40%)d0.00(0.07%)	1.231294427	-0.097185330 Hartree
22	BD(1)H13(C2) 13s(100.00%)	0.764195568	0.120577523 Hartree
23	BD(1)C3(C4) 3s(35.48%)p1.82(64.46%)d0.00(0.06%)	0.989270557	0.018016995 Hartree
24	BD(1)C4(C3) 4s(36.33%)p1.75(63.61%)d0.00(0.06%)	1.002429578	0.013673001 Hartree
25	BD(1)C3(H12) 3s(28.73%)p2.48(71.20%)d0.00(0.08%)	1.231069702	-0.100706130 Hartree
26	BD(1)H12(C3) 12s(100.00%)	0.763628130	0.116288333 Hartree
27	BD(1)C4(C5) 4s(34.78%)p1.87(65.16%)d0.00(0.07%)	0.980246225	0.009418515 Hartree
28	BD(1)C5(C4) 5s(35.51%)p1.81(64.44%)d0.00(0.05%)	1.017001168	-0.010139114 Hartree
29	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.071079020	-0.094733377 Hartree
30	BD(2)C5(C4) 5s(0.01%)p1.00(99.95%)d0.00(0.04%)	0.970023128	-0.092783183 Hartree
31	BD(1)C4(H11) 4s(28.82%)p2.47(71.11%)d0.00(0.07%)	1.224554237	-0.103903680 Hartree
32	BD(1)H11(C4) 11s(100.00%)	0.769666662	0.104549211 Hartree
33	BD(1)C5(C6) 5s(35.51%)p1.81(64.44%)d0.00(0.05%)	1.016992802	-0.010128518 Hartree
34	BD(1)C6(C5) 6s(34.78%)p1.87(65.15%)d0.00(0.07%)	0.980226350	0.009427949 Hartree
35	BD(1)C5(N8) 5s(28.80%)p2.47(71.10%)d0.00(0.10%)	0.814071576	-0.004264382 Hartree
36	BD(1)N8(C5) 8s(36.53%)p1.73(63.37%)d0.00(0.10%)	1.195464198	-0.226494364 Hartree
37	BD(1)C6(H7) 6s(28.82%)p2.47(71.11%)d0.00(0.07%)	1.224573726	-0.103912651 Hartree
38	BD(1)H7(C6) 7s(100.00%)	0.769666662	0.104549211 Hartree
39	BD(1)N8(H9) 8s(25.10%)p2.98(74.79%)d0.00(0.12%)	1.392800174	-0.272806359 Hartree
40	BD(1)H9(N8) 9s(100.00%)	0.603147597	0.145246124 Hartree
41	BD(1)N8(H10) 8s(25.10%)p2.98(74.79%)d0.00(0.12%)	1.392800174	-0.272806359 Hartree
42	BD(1)H10(N8) 10s(100.00%)	0.603147597	0.145246124 Hartree
43	RY(1)C1 s(0.19%)p99.99(92.74%)d38.08(7.07%)	0.004692699	1.279302631 Hartree
44	RY(2)C1 s(0.23%)p99.99(98.72%)d4.56(1.05%)	0.002455518	0.729417614 Hartree
45	RY(3)C1 s(0.06%)p3.04(0.17%)d99.99(99.77%)	0.000832175	1.960179546 Hartree
46	RY(4)C1 s(0.01%)p1.00(88.44%)d0.13(11.56%)	0.000344598	0.737949783 Hartree
47	RY(5)C1 s(89.37%)p0.00(0.09%)d0.12(10.54%)	0.000137193	1.160073569 Hartree
48	RY(6)C1 s(9.05%)p0.14(1.26%)d9.91(89.69%)	0.000110163	2.232498836 Hartree
49	RY(7)C1 s(98.04%)p0.00(0.03%)d0.02(1.93%)	0.000041057	4.223960627 Hartree
50	RY(8)C1 s(0.07%)p99.99(8.81%)d99.99(91.13%)	0.000005366	1.868801904 Hartree
51	RY(9)C1 s(0.04%)p99.99(7.88%)d99.99(92.08%)	0.000003049	1.976619795 Hartree
52	RY(10)C1 s(3.03%)p0.67(2.04%)d31.32(94.92%)	0.000000571	2.377282427 Hartree
53	RY(1)C2 s(0.12%)p99.99(92.41%)d64.83(7.48%)	0.004435619	1.282141402 Hartree
54	RY(2)C2 s(0.00%)p1.00(98.88%)d0.01(1.12%)	0.002208754	0.722029371 Hartree
55	RY(3)C2 s(0.00%)p1.00(88.28%)d0.13(11.72%)	0.000761734	0.756335306 Hartree
56	RY(4)C2 s(0.00%)p1.00(4.12%)d23.29(95.88%)	0.000558083	1.905517961 Hartree
57	RY(5)C2 s(0.00%)p1.00(1.18%)d83.59(98.82%)	0.000109866	2.372629587 Hartree
58	RY(6)C2 s(97.91%)p0.00(0.09%)d0.02(2.00%)	0.000084402	1.002596610 Hartree
59	RY(7)C2 s(97.84%)p0.00(0.01%)d0.02(2.16%)	0.000040422	4.232499085 Hartree
60	RY(8)C2 s(0.07%)p99.99(7.41%)d99.99(92.52%)	0.000002820	2.186971379 Hartree
61	RY(9)C2 s(1.50%)p3.57(5.35%)d62.14(93.15%)	0.000000864	1.943546282 Hartree
62	RY(10)C2 s(2.64%)p0.93(2.45%)d35.99(94.92%)	0.000000815	2.168723462 Hartree
63	RY(1)C3 s(0.19%)p99.99(92.74%)d38.10(7.07%)	0.004692643	1.279298574 Hartree
64	RY(2)C3 s(0.23%)p99.99(98.72%)d4.56(1.05%)	0.002455443	0.729406402 Hartree
65	RY(3)C3 s(0.05%)p11.45(0.62%)d99.99(99.32%)	0.000835728	1.954292119 Hartree
66	RY(4)C3 s(0.00%)p1.00(87.90%)d0.14(12.10%)	0.000343965	0.744759762 Hartree
67	RY(5)C3 s(89.38%)p0.00(0.10%)d0.12(10.52%)	0.000137198	1.159825496 Hartree
68	RY(6)C3 s(9.04%)p0.14(1.26%)d9.93(89.71%)	0.000110170	2.232728654 Hartree
69	RY(7)C3 s(98.04%)p0.00(0.03%)d0.02(1.93%)	0.000041057	4.223967754 Hartree
70	RY(8)C3 s(0.07%)p99.99(8.88%)d99.99(91.05%)	0.000005375	1.867452381 Hartree
71	RY(9)C3 s(0.04%)p99.99(7.89%)d99.99(92.07%)	0.000003050	1.977067047 Hartree
72	RY(10)C3 s(3.03%)p0.67(2.04%)d31.32(94.92%)	0.000000571	2.377284226 Hartree
73	RY(1)C4 s(0.11%)p99.99(92.98%)d63.57(6.91%)	0.004203540	1.263860648 Hartree
74	RY(2)C4 s(0.26%)p99.99(97.37%)d9.15(2.37%)	0.002191808	0.783279690 Hartree
75	RY(3)C4 s(0.24%)p99.99(77.69%)d93.06(22.07%)	0.000610838	0.906663135 Hartree
76	RY(4)C4 s(0.43%)p41.61(18.02%)d99.99(81.55%)	0.000542568	1.713778948 Hartree
77	RY(5)C4 s(92.46%)p0.01(0.80%)d0.07(6.75%)	0.000162879	1.118034204 Hartree
78	RY(6)C4 s(14.29%)p0.12(1.77%)d5.87(83.93%)	0.000075526	2.479044738 Hartree
79	RY(7)C4 s(87.15%)p0.00(0.38%)d0.14(12.47%)	0.000030155	3.924225432 Hartree
80	RY(8)C4 s(3.59%)p1.17(4.18%)d25.69(92.23%)	0.000020577	1.882042226 Hartree
81	RY(9)C4 s(0.02%)p99.99(6.73%)d99.99(93.25%)	0.000009043	2.203268314 Hartree
82	RY(10)C4 s(1.53%)p0.16(0.25%)d64.23(98.22%)	0.000000203	2.352507972 Hartree
83	RY(1)C5 s(0.00%)p1.00(92.82%)d0.08(7.18%)	0.004217009	1.069727719 Hartree
84	RY(2)C5 s(2.48%)p35.48(87.85%)d3.91(9.68%)	0.004032238	1.232036735 Hartree
85	RY(3)C5 s(7.29%)p0.40(2.91%)d12.32(89.80%)	0.001798460	1.867540718 Hartree
86	RY(4)C5 s(16.65%)p4.00(66.60%)d1.01(16.75%)	0.000864126	1.133156218 Hartree
87	RY(5)C5 s(0.78%)p0.60(0.47%)d99.99(98.75%)	0.000741971	1.929656667 Hartree
88	RY(6)C5 s(0.00%)p1.00(7.19%)d12.91(92.81%)	0.000255533	2.342228604 Hartree
89	RY(7)C5 s(74.02%)p0.23(16.92%)d0.12(9.06%)	0.000156305	1.148612970 Hartree
90	RY(8)C5 s(44.47%)p0.51(22.52%)d0.74(33.01%)	0.000084336	2.750283543 Hartree
91	RY(9)C5 s(51.91%)p0.05(2.58%)d0.88(45.52%)	0.000039211	3.160137427 Hartree
92	RY(10)C5 s(2.58%)p0.08(0.21%)d37.64(97.20%)	0.000000029	2.330676248 Hartree
93	RY(1)C6 s(0.11%)p99.99(92.98%)d63.02(6.91%)	0.004200521	1.263880692 Hartree
94	RY(2)C6 s(0.26%)p99.99(97.35%)d9.07(2.38%)	0.002192332	0.783411891 Hartree
95	RY(3)C6 s(0.10%)p99.99(68.24%)d99.99(31.66%)	0.000624255	1.039576112 Hartree
96	RY(4)C6 s(0.71%)p38.72(27.42%)d99.99(71.87%)	0.000519599	1.580231103 Hartree
97	RY(5)C6 s(92.32%)p0.01(0.82%)d0.07(6.86%)	0.000162685	1.118733469 Hartree
98	RY(6)C6 s(14.29%)p0.12(1.77%)d5.88(83.94%)	0.000075530	2.479184847 Hartree
99	RY(7)C6 s(87.11%)p0.00(0.38%)d0.14(12.51%)	0.000030154	3.923441926 Hartree
100	RY(8)C6 s(3.62%)p1.17(4.23%)d25.46(92.15%)	0.000020542	1.882411202 Hartree
101	RY(9)C6 s(0.02%)p99.99(6.73%)d99.99(93.25%)	0.000009046	2.203282337 Hartree
102	RY(10)C6 s(1.53%)p0.16(0.25%)d64.22(98.22%)	0.000000203	2.352502697 Hartree
103	RY(1)H7 s(100.00%)	0.001055725	0.592186930 Hartree
104	RY(1)N8 s(3.16%)p26.43(83.44%)d4.25(13.40%)	0.001852146	0.876532687 Hartree
105	RY(2)N8 s(0.00%)p1.00(89.54%)d0.12(10.46%)	0.001691982	1.181454519 Hartree
106	RY(3)N8 s(21.36%)p3.61(77.09%)d0.07(1.54%)	0.000098774	1.046420972 Hartree
107	RY(4)N8 s(0.00%)p1.00(6.15%)d15.26(93.85%)	0.000017649	2.159146019 Hartree
108	RY(5)N8 s(11.59%)p0.48(5.54%)d7.15(82.87%)	0.000013832	1.880535819 Hartree
109	RY(6)N8 s(0.00%)p1.00(4.47%)d21.38(95.53%)	0.000008477	1.941446556 Hartree
110	RY(7)N8 s(44.83%)p0.33(14.95%)d0.90(40.22%)	0.000005324	1.635760573 Hartree
111	RY(8)N8 s(20.82%)p0.36(7.39%)d3.45(71.79%)	0.000003994	2.219717557 Hartree
112	RY(9)N8 s(21.15%)p0.25(5.19%)d3.48(73.67%)	0.000000446	2.086600526 Hartree
113	RY(10)N8 s(77.21%)p0.08(6.52%)d0.21(16.27%)	0.000000162	3.339459921 Hartree
114	RY(1)H9 s(100.00%)	0.001375193	0.609432482 Hartree
115	RY(1)H10 s(100.00%)	0.001375193	0.609432482 Hartree
116	RY(1)H11 s(100.00%)	0.001055725	0.592186930 Hartree
117	RY(1)H12 s(100.00%)	0.000853030	0.585902523 Hartree
118	RY(1)H13 s(100.00%)	0.000785949	0.586839939 Hartree
119	RY(1)H14 s(100.00%)	0.000853030	0.585902523 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996379	-10.181306114 Hartree
2	CR(1)C2	2	1.999996361	-10.171756134 Hartree
3	CR(1)C3	3	1.999996379	-10.181306114 Hartree
4	CR(1)C4	4	1.999996419	-10.176739353 Hartree
5	CR(1)C5	5	1.999996653	-10.222271136 Hartree
6	CR(1)C6	6	1.999996419	-10.176739353 Hartree
7	CR(1)N8	7	1.999999087	-14.337721423 Hartree
8	LP(1)N8	8	1.854932312	-0.271681438 Hartree
9	BD(1)C1-C2	9, 10	1.980873710	-0.566022025 Hartree
10	BD(1)C1-C6	11, 12	1.979127919	-0.570380955 Hartree
11	BD(2)C1-C6	13, 14	1.709704992	-0.232872471 Hartree
12	BD(1)C1-H14	15, 16	1.982877847	-0.472262571 Hartree
13	BD(1)C2-C3	17, 18	1.980873846	-0.566021799 Hartree
14	BD(2)C2-C3	19, 20	1.677049699	-0.227982605 Hartree
15	BD(1)C2-H13	21, 22	1.983497337	-0.469279675 Hartree
16	BD(1)C3-C4	23, 24	1.979127768	-0.570380703 Hartree
17	BD(1)C3-H12	25, 26	1.982877524	-0.472262464 Hartree
18	BD(1)C4-C5	27, 28	1.975391748	-0.577643558 Hartree
19	BD(2)C4-C5	29, 30	1.636952183	-0.233082701 Hartree
20	BD(1)C4-H11	31, 32	1.981905091	-0.475114162 Hartree
21	BD(1)C5-C6	33, 34	1.975382775	-0.577636633 Hartree
22	BD(1)C5-N8	35, 36	1.992237510	-0.679152925 Hartree
23	BD(1)C6-H7	37, 38	1.981923851	-0.475117663 Hartree
24	BD(1)N8-H9	39, 40	1.988420611	-0.593050424 Hartree
25	BD(1)N8-H10	41, 42	1.988420611	-0.593050424 Hartree
26	BD*(1)C1-C2		0.014431975	0.598686605 Hartree
27	BD*(1)C1-C6		0.012570627	0.602072822 Hartree
28	BD*(2)C1-C6		0.349013597	0.049400927 Hartree
29	BD*(1)C1-H14		0.011820263	0.487844621 Hartree
30	BD*(1)C2-C3		0.014432052	0.598686534 Hartree
31	BD*(2)C2-C3		0.360595377	0.051407678 Hartree
32	BD*(1)C2-H13		0.011992658	0.492671868 Hartree
33	BD*(1)C3-C4		0.012572367	0.602070699 Hartree
34	BD*(1)C3-H12		0.011820308	0.487844667 Hartree
35	BD*(1)C4-C5		0.021855645	0.576922959 Hartree
36	BD*(2)C4-C5		0.404149965	0.045566142 Hartree
37	BD*(1)C4-H11		0.012315808	0.475759693 Hartree
38	BD*(1)C5-C6		0.021836377	0.576936064 Hartree
39	BD*(1)C5-N8		0.017298264	0.448394180 Hartree
40	BD*(1)C6-H7		0.012316537	0.475754222 Hartree
41	BD*(1)N8-H9		0.007527160	0.465490188 Hartree
42	BD*(1)N8-H10		0.007527160	0.465490188 Hartree
43	RY(1)C1	43	0.004692699	1.279302631 Hartree
44	RY(2)C1	44	0.002455518	0.729417614 Hartree
45	RY(3)C1	45	0.000832175	1.960179546 Hartree
46	RY(4)C1	46	0.000344598	0.737949783 Hartree
47	RY(5)C1	47	0.000137193	1.160073569 Hartree
48	RY(6)C1	48	0.000110163	2.232498836 Hartree
49	RY(7)C1	49	0.000041057	4.223960627 Hartree
50	RY(8)C1	50	0.000005366	1.868801904 Hartree
51	RY(9)C1	51	0.000003049	1.976619795 Hartree
52	RY(10)C1	52	0.000000571	2.377282427 Hartree
53	RY(1)C2	53	0.004435619	1.282141402 Hartree
54	RY(2)C2	54	0.002208754	0.722029371 Hartree
55	RY(3)C2	55	0.000761734	0.756335306 Hartree
56	RY(4)C2	56	0.000558083	1.905517961 Hartree
57	RY(5)C2	57	0.000109866	2.372629587 Hartree
58	RY(6)C2	58	0.000084402	1.002596610 Hartree
59	RY(7)C2	59	0.000040422	4.232499085 Hartree
60	RY(8)C2	60	0.000002820	2.186971379 Hartree
61	RY(9)C2	61	0.000000864	1.943546282 Hartree
62	RY(10)C2	62	0.000000815	2.168723462 Hartree
63	RY(1)C3	63	0.004692643	1.279298574 Hartree
64	RY(2)C3	64	0.002455443	0.729406402 Hartree
65	RY(3)C3	65	0.000835728	1.954292119 Hartree
66	RY(4)C3	66	0.000343965	0.744759762 Hartree
67	RY(5)C3	67	0.000137198	1.159825496 Hartree
68	RY(6)C3	68	0.000110170	2.232728654 Hartree
69	RY(7)C3	69	0.000041057	4.223967754 Hartree
70	RY(8)C3	70	0.000005375	1.867452381 Hartree
71	RY(9)C3	71	0.000003050	1.977067047 Hartree
72	RY(10)C3	72	0.000000571	2.377284226 Hartree
73	RY(1)C4	73	0.004203540	1.263860648 Hartree
74	RY(2)C4	74	0.002191808	0.783279690 Hartree
75	RY(3)C4	75	0.000610838	0.906663135 Hartree
76	RY(4)C4	76	0.000542568	1.713778948 Hartree
77	RY(5)C4	77	0.000162879	1.118034204 Hartree
78	RY(6)C4	78	0.000075526	2.479044738 Hartree
79	RY(7)C4	79	0.000030155	3.924225432 Hartree
80	RY(8)C4	80	0.000020577	1.882042226 Hartree
81	RY(9)C4	81	0.000009043	2.203268314 Hartree
82	RY(10)C4	82	0.000000203	2.352507972 Hartree
83	RY(1)C5	83	0.004217009	1.069727719 Hartree
84	RY(2)C5	84	0.004032238	1.232036735 Hartree
85	RY(3)C5	85	0.001798460	1.867540718 Hartree
86	RY(4)C5	86	0.000864126	1.133156218 Hartree
87	RY(5)C5	87	0.000741971	1.929656667 Hartree
88	RY(6)C5	88	0.000255533	2.342228604 Hartree
89	RY(7)C5	89	0.000156305	1.148612970 Hartree
90	RY(8)C5	90	0.000084336	2.750283543 Hartree
91	RY(9)C5	91	0.000039211	3.160137427 Hartree
92	RY(10)C5	92	0.000000029	2.330676248 Hartree
93	RY(1)C6	93	0.004200521	1.263880692 Hartree
94	RY(2)C6	94	0.002192332	0.783411891 Hartree
95	RY(3)C6	95	0.000624255	1.039576112 Hartree
96	RY(4)C6	96	0.000519599	1.580231103 Hartree
97	RY(5)C6	97	0.000162685	1.118733469 Hartree
98	RY(6)C6	98	0.000075530	2.479184847 Hartree
99	RY(7)C6	99	0.000030154	3.923441926 Hartree
100	RY(8)C6	100	0.000020542	1.882411202 Hartree
101	RY(9)C6	101	0.000009046	2.203282337 Hartree
102	RY(10)C6	102	0.000000203	2.352502697 Hartree
103	RY(1)H7	103	0.001055725	0.592186930 Hartree
104	RY(1)N8	104	0.001852146	0.876532687 Hartree
105	RY(2)N8	105	0.001691982	1.181454519 Hartree
106	RY(3)N8	106	0.000098774	1.046420972 Hartree
107	RY(4)N8	107	0.000017649	2.159146019 Hartree
108	RY(5)N8	108	0.000013832	1.880535819 Hartree
109	RY(6)N8	109	0.000008477	1.941446556 Hartree
110	RY(7)N8	110	0.000005324	1.635760573 Hartree
111	RY(8)N8	111	0.000003994	2.219717557 Hartree
112	RY(9)N8	112	0.000000446	2.086600526 Hartree
113	RY(10)N8	113	0.000000162	3.339459921 Hartree
114	RY(1)H9	114	0.001375193	0.609432482 Hartree
115	RY(1)H10	115	0.001375193	0.609432482 Hartree
116	RY(1)H11	116	0.001055725	0.592186930 Hartree
117	RY(1)H12	117	0.000853030	0.585902523 Hartree
118	RY(1)H13	118	0.000785949	0.586839939 Hartree
119	RY(1)H14	119	0.000853030	0.585902523 Hartree

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